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13605-66-8 molecular structure
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1-chloro-3-(triphenyl-$l^{5}-phosphanylidene)propan-2-one

ChemBase ID: 74854
Molecular Formular: C21H18ClOP
Molecular Mass: 352.793781
Monoisotopic Mass: 352.07837951
SMILES and InChIs

SMILES:
P(=CC(=O)CCl)(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
ClCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H18ClOP/c22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17H,16H2
InChIKey:
NYAMPFDYTBDISG-UHFFFAOYSA-N

Cite this record

CBID:74854 http://www.chembase.cn/molecule-74854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(triphenyl-$l^{5}-phosphanylidene)propan-2-one
IUPAC Traditional name
1-chloro-3-(triphenyl-$l^{5}-phosphanylidene)propan-2-one
Synonyms
3-Chloro-2-oxopropylidene triphenylphosphorane
CAS Number
13605-66-8
MDL Number
MFCD04038921
PubChem SID
162039772
PubChem CID
287004

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 287004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.513697  H Acceptors
H Donor LogD (pH = 5.5) 6.3022 
LogD (pH = 7.4) 6.3022  Log P 6.3022 
Molar Refractivity 101.9843 cm3 Polarizability 39.88054 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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